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PQI
PQI
表記:1-[(4~{a}~{S})-7-chloranyl-8-(5-methyl-2~{H}-indazol-4-yl)-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one
組成式:C23 H25 Cl N4 O2
SMILES:CCC(=O)N1CCN2Cc3ccc(c(Cl)c3OC[CH]2C1)c4c(C)ccc5n[nH]cc45
InChi:InChI=1S/C23H25ClN4O2/c1-3-20(29)28-9-8-27-11-15-5-6-17(22(24)23(15)30-13-16(27)12-28)21-14(2)4-7-19-18(21)10-25-26-19/h4-7,10,16H,3,8-9,11-13H2,1-2H3,(H,25,26)/t16-/m0/s1
定義日:2022-10-04
最終更新日:2024-09-27
公開日:2023-07-12
識別子（ID）:1-[(4~{a}~{S})-7-chloranyl-8-(5-methyl-2~{H}-indazol-4-yl)-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one
VDE
VDE
表記:(2S)-2-azanyl-6-[4-[(2S)-2,3-bis(azanyl)-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]hexanoic acid
組成式:C11 H20 N6 O3
SMILES:N[CH](CCCCn1cc(C[CH](N)C(N)=O)nn1)C(O)=O
InChi:InChI=1S/C11H20N6O3/c12-8(11(19)20)3-1-2-4-17-6-7(15-16-17)5-9(13)10(14)18/h6,8-9H,1-5,12-13H2,(H2,14,18)(H,19,20)/t8-,9-/m0/s1
定義日:2021-05-06
最終更新日:2024-09-27
公開日:2023-04-26
識別子（ID）:(2~{S})-2-azanyl-6-[4-[(2~{S})-2,3-bis(azanyl)-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]hexanoic acid
5LM
5LM
表記:5-[(E)-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
組成式:C11 H8 N2 O3 S
SMILES:O=C1NC(=O)C(=CC=Cc2sccc2)C(=O)N1
InChi:InChI=1S/C11H8N2O3S/c14-9-8(10(15)13-11(16)12-9)5-1-3-7-4-2-6-17-7/h1-6H,(H2,12,13,14,15,16)/b3-1+
定義日:2015-10-20
最終更新日:2024-09-27
公開日:2016-10-19
識別子（ID）:5-[(~{E})-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
O2X
O2X
表記:~{N}-[[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]methyl]-4-[(4-chlorophenyl)amino]oxane-4-carboxamide
組成式:C23 H31 Cl2 N3 O3
SMILES:ClCC(=O)N1CCC2(CC1)CC(CNC(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C2
InChi:InChI=1S/C23H31Cl2N3O3/c24-15-20(29)28-9-5-22(6-10-28)13-17(14-22)16-26-21(30)23(7-11-31-12-8-23)27-19-3-1-18(25)2-4-19/h1-4,17,27H,5-16H2,(H,26,30)
定義日:2022-08-26
最終更新日:2024-09-27
公開日:2023-09-20
識別子（ID）:~{N}-[[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]methyl]-4-[(4-chlorophenyl)amino]oxane-4-carboxamide
NO1
NO1
表記:4-(hydroxymethyl)-3-methyl-1H-indole-2-carboxylic acid
組成式:C11 H11 N O3
SMILES:O=C(O)c2c(c1c(cccc1n2)CO)C
InChi:InChI=1S/C11H11NO3/c1-6-9-7(5-13)3-2-4-8(9)12-10(6)11(14)15/h2-4,12-13H,5H2,1H3,(H,14,15)
定義日:2010-11-03
最終更新日:2024-09-27
識別子（ID）:4-(hydroxymethyl)-3-methyl-1H-indole-2-carboxylic acid
UXY
UXY
表記:(4R)-4-hydroxy-L-lysine
組成式:C6 H14 N2 O3
SMILES:NC(C(O)=O)CC(CCN)O
InChi:InChI=1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1
定義日:2020-06-04
最終更新日:2024-09-27
公開日:2020-10-07
識別子（ID）:(4R)-4-hydroxy-L-lysine
VS1
VS1
表記:3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE
組成式:C31 H37 N3 O5 S
SMILES:O=C(NC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)Cc3ccccc3)N4CCOCC4
InChi:InChI=1S/C31H37N3O5S/c35-30(29(24-26-12-6-2-7-13-26)33-31(36)34-19-21-39-22-20-34)32-27(17-16-25-10-4-1-5-11-25)18-23-40(37,38)28-14-8-3-9-15-28/h1-15,27,29H,16-24H2,(H,32,35)(H,33,36)/t27-,29-/m0/s1
定義日:2000-06-07
最終更新日:2024-09-27
識別子（ID）:Nalpha-(morpholin-4-ylcarbonyl)-N-{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-L-phenylalaninamide
LNG
LNG
表記:Delta-3isotetradecenoic acid
組成式:C14 H26 O2
SMILES:O=C(O)CC=C/CCCCCCCC(C)C
InChi:InChI=1S/C14H26O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h8,10,13H,3-7,9,11-12H2,1-2H3,(H,15,16)/b10-8-
定義日:2004-07-16
最終更新日:2024-09-27
識別子（ID）:(3Z)-12-methyltridec-3-enoic acid
SYP
SYP
表記:N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide
組成式:C11 H19 N5 O S
SMILES:O=C(NCCNc1ncnc(c1)NCCS)CC
InChi:InChI=1S/C11H19N5OS/c1-2-11(17)14-4-3-12-9-7-10(13-5-6-18)16-8-15-9/h7-8,18H,2-6H2,1H3,(H,14,17)(H2,12,13,15,16)
定義日:2010-12-13
最終更新日:2024-09-27
識別子（ID）:N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide
VS2
VS2
表記:3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONYLMETHYLBENZENE
組成式:C35 H38 N2 O5 S
SMILES:O=S(=O)(Cc1ccccc1)CCC(NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccccc3)CCc4ccccc4
InChi:InChI=1S/C35H38N2O5S/c38-34(33(25-29-15-7-2-8-16-29)37-35(39)42-26-30-17-9-3-10-18-30)36-32(22-21-28-13-5-1-6-14-28)23-24-43(40,41)27-31-19-11-4-12-20-31/h1-20,32-33H,21-27H2,(H,36,38)(H,37,39)/t32-,33-/m0/s1
定義日:2000-06-09
最終更新日:2024-09-27
識別子（ID）:Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-3-(benzylsulfonyl)-1-(2-phenylethyl)propyl]-L-phenylalaninamide
VS3
VS3
表記:3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID 4-NITRO-PHENYL ESTER
組成式:C34 H35 N3 O8 S
SMILES:O=S(=O)(Oc1ccc(cc1)[N+]([O-])=O)CCC(NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccccc3)CCc4ccccc4
InChi:InChI=1S/C34H35N3O8S/c38-33(32(24-27-12-6-2-7-13-27)36-34(39)44-25-28-14-8-3-9-15-28)35-29(17-16-26-10-4-1-5-11-26)22-23-46(42,43)45-31-20-18-30(19-21-31)37(40)41/h1-15,18-21,29,32H,16-17,22-25H2,(H,35,38)(H,36,39)/t29-,32-/m0/s1
定義日:2000-06-09
最終更新日:2024-09-27
識別子（ID）:4-nitrophenyl (3S)-3-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-phenylpentane-1-sulfonate
QYG
QYG
表記:{(4E)-2-[(1S)-1,4-diamino-4-oxobutyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
組成式:C16 H18 N4 O5
SMILES:C(=O)(O)CN1C(C(CCC(N)=O)N)=NC(C1=O)=Cc2ccc(O)cc2
InChi:InChI=1S/C16H18N4O5/c17-11(5-6-13(18)22)15-19-12(16(25)20(15)8-14(23)24)7-9-1-3-10(21)4-2-9/h1-4,7,11,21H,5-6,8,17H2,(H2,18,22)(H,23,24)/b12-7+/t11-/m0/s1
定義日:2019-01-16
最終更新日:2024-09-27
公開日:2019-11-06
識別子（ID）:{(4E)-2-[(1S)-1,4-diamino-4-oxobutyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
NO3
NO3
表記:NITRATE ION
組成式:N O3
SMILES:[O-][N+]([O-])=O
InChi:InChI=1S/NO3/c2-1(3)4/q-1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:nitrate
YLJ
YLJ
表記:(1S,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
組成式:C21 H30 F N3 O8 S
SMILES:CC(C)CC(NC(=O)OCc1cccc(F)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C21H30FN3O8S/c1-12(2)8-16(25-21(29)33-11-13-4-3-5-15(22)9-13)19(27)24-17(20(28)34(30,31)32)10-14-6-7-23-18(14)26/h3-5,9,12,14,16-17,20,28H,6-8,10-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t14-,16-,17-,20-/m0/s1
定義日:2021-03-12
最終更新日:2024-09-27
公開日:2021-03-24
識別子（ID）:(1S,2S)-2-[(N-{[(3-fluorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
VS4
VS4
表記:3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE
組成式:C33 H43 N5 O5 S
SMILES:O=C(N1CCN(C)CC1)NC(C(=O)NC(CCS(=O)(=O)NOCc2ccccc2)CCc3ccccc3)Cc4ccccc4
InChi:InChI=1S/C33H43N5O5S/c1-37-20-22-38(23-21-37)33(40)35-31(25-28-13-7-3-8-14-28)32(39)34-30(18-17-27-11-5-2-6-12-27)19-24-44(41,42)36-43-26-29-15-9-4-10-16-29/h2-16,30-31,36H,17-26H2,1H3,(H,34,39)(H,35,40)/t30-,31-/m0/s1
定義日:2000-06-09
最終更新日:2024-09-27
識別子（ID）:N-[(1S)-3-[(benzyloxy)sulfamoyl]-1-(2-phenylethyl)propyl]-Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-L-phenylalaninamide
SYS
SYS
表記:3-[(2-amino-2-oxoethyl)selanyl]-L-alanine
組成式:C5 H10 N2 O3 Se
SMILES:O=C(O)C(N)C[Se]CC(=O)N
InChi:InChI=1S/C5H10N2O3Se/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
別名:L-(Se-carboxamidomethyl)selenocysteine
定義日:2008-09-17
最終更新日:2024-09-27
識別子（ID）:3-[(2-amino-2-oxoethyl)selanyl]-L-alanine
ZNH
ZNH
表記:PROTOPORPHYRIN IX CONTAINING ZN
組成式:C34 H32 N4 O4 Zn
SMILES:CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Zn][N]5C(=CC6=NC(=Cc4c(C)c3C=C)C(=C6C)C=C)C(=C(CCC(O)=O)C5=C2)C
InChi:InChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
定義日:2001-03-01
最終更新日:2024-09-27
LNK
LNK
表記:PENTANE
組成式:C5 H12
SMILES:CCCCC
InChi:InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
定義日:2001-05-15
最終更新日:2024-09-27
識別子（ID）:pentane
YLL
YLL
表記:(1R,2S,3S,4S,5R,6R)-6-(HYDROXYMETHYL)CYCLOHEXANE-1,2,3,4,5-PENTOL
組成式:C7 H14 O6
SMILES:OC1C(C(O)C(O)C(O)C1O)CO
InChi:InChI=1S/C7H14O6/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h2-13H,1H2/t2-,3-,4-,5+,6+,7-/m1/s1
定義日:2006-11-29
最終更新日:2024-09-27
識別子（ID）:(1R,2S,3S,4S,5R,6R)-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol
VDJ
VDJ
表記:[4,4-bis(fluoranyl)cyclohexyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
組成式:C21 H35 F2 N3 O8 S
SMILES:C(C(NC(CC1C(=O)NCC1)C(S(O)(=O)=O)O)=O)(CC(C)C)NC(=O)OCC2CCC(CC2)(F)F
InChi:InChI=1S/C21H35F2N3O8S/c1-12(2)9-15(26-20(30)34-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)35(31,32)33)10-14-5-8-24-17(14)27/h12-16,19,29H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t14-,15-,16-,19+/m0/s1
定義日:2020-07-30
最終更新日:2024-09-27
公開日:2020-08-12
識別子（ID）:(1R,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
MGN
MGN
表記:2-METHYL-GLUTAMINE
組成式:C6 H12 N2 O3
SMILES:O=C(N)CCC(N)(C(=O)O)C
InChi:InChI=1S/C6H12N2O3/c1-6(8,5(10)11)3-2-4(7)9/h2-3,8H2,1H3,(H2,7,9)(H,10,11)/t6-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:2-methyl-L-glutamine
S56
S56
表記:(2S)-3-[4-amino-7-(2-methoxyethyl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanamide
組成式:C28 H30 N6 O3
SMILES:O=C(C(C#N)Cc3c(c2ccc(Oc1ccccc1)cc2)c4c(n3CCOC)ncnc4N)NC(C)C
InChi:InChI=1S/C28H30N6O3/c1-18(2)33-28(35)20(16-29)15-23-24(25-26(30)31-17-32-27(25)34(23)13-14-36-3)19-9-11-22(12-10-19)37-21-7-5-4-6-8-21/h4-12,17-18,20H,13-15H2,1-3H3,(H,33,35)(H2,30,31,32)/t20-/m0/s1
別名:Rao-IV-156, bound form
定義日:2016-09-28
最終更新日:2024-09-27
公開日:2017-09-27
識別子（ID）:(2S)-3-[4-amino-7-(2-methoxyethyl)-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanamide
NO6
NO6
表記:S-[(pyridin-2-yl)methyl]-L-cysteine
組成式:C9 H12 N2 O2 S
SMILES:O=C(O)C(N)CSCc1ccccn1
InChi:InChI=1S/C9H12N2O2S/c10-8(9(12)13)6-14-5-7-3-1-2-4-11-7/h1-4,8H,5-6,10H2,(H,12,13)/t8-/m0/s1
定義日:2022-04-06
最終更新日:2024-09-27
公開日:2023-08-30
識別子（ID）:S-[(pyridin-2-yl)methyl]-L-cysteine
RQT
RQT
表記:~{N}-[3-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanamide
組成式:C16 H15 N3 O
SMILES:CCC(=O)Nc1cccc(c1)c2c[nH]c3ncccc23
InChi:InChI=1S/C16H15N3O/c1-2-15(20)19-12-6-3-5-11(9-12)14-10-18-16-13(14)7-4-8-17-16/h3-10H,2H2,1H3,(H,17,18)(H,19,20)
定義日:2020-10-20
最終更新日:2024-09-27
公開日:2020-12-02
識別子（ID）:~{N}-[3-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanamide
NA3
NA3
表記:(3S)-3-{[(5-BROMOPYRIDIN-3-YL)CARBONYL]AMINO}-4-OXOBUTANOIC ACID
組成式:C10 H9 Br N2 O4
SMILES:O=C(c1cncc(Br)c1)NC(C=O)CC(=O)O
InChi:InChI=1S/C10H9BrN2O4/c11-7-1-6(3-12-4-7)10(17)13-8(5-14)2-9(15)16/h1,3-5,8H,2H2,(H,13,17)(H,15,16)/t8-/m0/s1
定義日:2003-11-07
最終更新日:2024-09-27
識別子（ID）:(3S)-3-{[(5-bromopyridin-3-yl)carbonyl]amino}-4-oxobutanoic acid

243911

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